methyl 5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate

C25H34ClN7O3 — CID 58767345

About methyl 5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate

methyl 5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate (PubChem CID 58767345) has the molecular formula C25H34ClN7O3 and a molecular weight of 516.05 g/mol. Its IUPAC name is methyl 5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate
• PubChem CID: 58767345
• Molecular Formula: C25H34ClN7O3
• Molecular Weight: 516.05 g/mol
• Exact Mass: 515.24
• IUPAC Name: methyl 5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate
• SMILES: CC[C@H]1CN(c2ncc(C(=O)OC)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
• InChI: InChI=1S/C25H34ClN7O3/c1-5-17-14-32(23-16(3)29-20(12-28-23)25(35)36-4)15(2)13-33(17)18-8-10-31(11-9-18)24(34)19-6-7-21(26)30-22(19)27/h6-7,12,15,17-18H,5,8-11,13-14H2,1-4H3,(H2,27,30)/t15-,17+/m1/s1
• InChIKey: AVTGSAPJLBNXLA-WBVHZDCISA-N
• XLogP: 2.80
• TPSA: 117.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.05
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate?

The IUPAC name of methyl 5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate (CID 58767345) is methyl 5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate.

What is the SMILES notation for methyl 5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate?

The canonical SMILES for methyl 5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate is CC[C@H]1CN(c2ncc(C(=O)OC)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.

What is the InChIKey of methyl 5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate?

The InChIKey is AVTGSAPJLBNXLA-WBVHZDCISA-N. The full InChI is InChI=1S/C25H34ClN7O3/c1-5-17-14-32(23-16(3)29-20(12-28-23)25(35)36-4)15(2)13-33(17)18-8-10-31(11-9-18)24(34)19-6-7-21(26)30-22(19)27/h6-7,12,15,17-18H,5,8-11,13-14H2,1-4H3,(H2,27,30)/t15-,17+/m1/s1.

What are the key properties of methyl 5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate?

methyl 5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate has a molecular weight of 516.05 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate is sourced from PubChem (CID 58767345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).